5-bromo-1,2,3,4-tetrahydroquinoline hydrochloride

• ChemBase ID: 68526
• Molecular Formular: C9H11BrClN
• Molecular Mass: 248.54734
• Monoisotopic Mass: 246.97633904
• SMILES: N1CCCc2c(cccc12)Br.Cl
• Canonical SMILES: Brc1cccc2c1CCCN2.Cl
• InChI: InChI=1S/C9H10BrN.ClH/c10-8-4-1-5-9-7(8)3-2-6-11-9;/h1,4-5,11H,2-3,6H2;1H
• InChIKey: RPHAEDCEIPCYBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,2,3,4-tetrahydroquinoline hydrochloride
• IUPAC Traditional name: 5-bromo-1,2,3,4-tetrahydroquinoline hydrochloride
• Synonyms: 5-Bromo-1,2,3,4-tetrahydroquinoline hydrochloride

Database IDs

• CAS Number: 1073968-64-5
• MDL Number: MFCD09026771
• PubChem SID: 162034257
• PubChem CID: 46238398

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6487756
• LogD (pH = 7.4): 2.6985605
• Log P: 2.6992338
• Molar Refractivity: 51.7852 cm^3
• Polarizability: 18.938644 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%